A framework for using topological data analysis to extract structure/symmetry from scientific systems.
☆26Aug 28, 2022Updated 3 years ago
Alternatives and similar repositories for moleculetda
Users that are interested in moleculetda are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆19Jun 29, 2017Updated 8 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 6 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆22Nov 13, 2021Updated 4 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆161Nov 15, 2025Updated 5 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- ☆32Jul 25, 2025Updated 9 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- ☆72Apr 7, 2021Updated 5 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- ☆18Sep 12, 2023Updated 2 years ago
- ☆20Nov 19, 2025Updated 5 months ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆18Feb 1, 2023Updated 3 years ago
- ☆15Sep 14, 2023Updated 2 years ago
- Library for computing persistent homology☆156Dec 25, 2025Updated 4 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Simmate: a full-stack framework for chemistry research.☆38Updated this week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 3 months ago
- ☆16Jan 22, 2026Updated 3 months ago
- ☆11Mar 28, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 5 months ago
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated 3 weeks ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Text-based modeling of materials.☆35Mar 12, 2026Updated last month
- ☆35Feb 17, 2022Updated 4 years ago
- ☆36Sep 18, 2025Updated 7 months ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 11 months ago
- Tools to facilitate NLP of scientific literature☆18Nov 29, 2021Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆64Sep 10, 2023Updated 2 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Aug 7, 2024Updated last year
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆16Mar 1, 2026Updated 2 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated last year